(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate

C13H9N3O7 — CID 7150678

IUPAC(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate
SMILESCc1cc(OC(=O)c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H9N3O7/c1-7-6-10(11(16(21)22)12(17)14-7)23-13(18)8-4-2-3-5-9(8)15(19)20/h2-6H,1H3,(H,14,17)
InChIKeyGIQBUSLUJFTWJX-UHFFFAOYSA-N
MW319.23 g/mol
LogP1.72
Rot. Bonds4

About (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate

(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate (PubChem CID 7150678) has the molecular formula C13H9N3O7 and a molecular weight of 319.23 g/mol. Its IUPAC name is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate.

Molecular Properties

Compound Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate
PubChem CID7150678
Molecular FormulaC13H9N3O7
Molecular Weight319.23 g/mol
Exact Mass319.04
IUPAC Name(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate
SMILESCc1cc(OC(=O)c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H9N3O7/c1-7-6-10(11(16(21)22)12(17)14-7)23-13(18)8-4-2-3-5-9(8)15(19)20/h2-6H,1H3,(H,14,17)
InChIKeyGIQBUSLUJFTWJX-UHFFFAOYSA-N
XLogP1.72
TPSA145.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate?
The IUPAC name of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate (CID 7150678) is (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate.
What is the SMILES notation for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate?
The canonical SMILES for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate is Cc1cc(OC(=O)c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate?
The InChIKey is GIQBUSLUJFTWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O7/c1-7-6-10(11(16(21)22)12(17)14-7)23-13(18)8-4-2-3-5-9(8)15(19)20/h2-6H,1H3,(H,14,17).
What are the key properties of (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate?
(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate has a molecular weight of 319.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) 2-nitrobenzoate is sourced from PubChem (CID 7150678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).